N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-(3-tert-butylisoxazol-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-(3-tert-butyl-5-isoxazolyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(3-tert-butylisoxazol-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Formula: C20H28FN4O4S+ MolecularWeight: 439.524123

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NOC(=C1)NC(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CC(C)(C)C1=NOC(=C1)NC(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H27FN4O4S/c1-20(2,3)17-13-19(29-23-17)22-18(26)14-24-9-4-10-25(12-11-24)30(27,28)16-7-5-15(21)6-8-16/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,26)/p+1